N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-8a-yl]phenyl]-5-chloropyridine-2-carboxamide

C19H19ClN4O2S — CID 66847791

IUPACN-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-8a-yl]phenyl]-5-chloropyridine-2-carboxamide
SMILESNC1=NCC2COCC[C@]2(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)S1
InChIInChI=1S/C19H19ClN4O2S/c20-14-4-5-16(22-10-14)17(25)24-15-3-1-2-12(8-15)19-6-7-26-11-13(19)9-23-18(21)27-19/h1-5,8,10,13H,6-7,9,11H2,(H2,21,23)(H,24,25)/t13?,19-/m1/s1
InChIKeyVJNLLCMXWMHEPG-GAGCMDECSA-N
MW402.91 g/mol
LogP3.28
Rot. Bonds3

About N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-8a-yl]phenyl]-5-chloropyridine-2-carboxamide

N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-8a-yl]phenyl]-5-chloropyridine-2-carboxamide (PubChem CID 66847791) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-8a-yl]phenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-8a-yl]phenyl]-5-chloropyridine-2-carboxamide
PubChem CID66847791
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC NameN-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-8a-yl]phenyl]-5-chloropyridine-2-carboxamide
SMILESNC1=NCC2COCC[C@]2(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)S1
InChIInChI=1S/C19H19ClN4O2S/c20-14-4-5-16(22-10-14)17(25)24-15-3-1-2-12(8-15)19-6-7-26-11-13(19)9-23-18(21)27-19/h1-5,8,10,13H,6-7,9,11H2,(H2,21,23)(H,24,25)/t13?,19-/m1/s1
InChIKeyVJNLLCMXWMHEPG-GAGCMDECSA-N
XLogP3.28
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-8a-yl]phenyl]-5-chloropyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide
CID 90424022
N-[3-[(4aR,7aR)-2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 66860495
[(8aS)-8a-(3-bromophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-2-yl]carbamic acid
CID 68745783
N-[5-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 66861955
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 50991585
N-[3-(6-amino-2-methylmorpholin-2-yl)phenyl]-5-chloropyridine-2-carboxamide
CID 67984187
N-[3-(2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 67279489
N-[3-[(4S)-2-amino-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 59570586
N-[3-[(4S)-6-amino-4-methyl-7H-pyrazolo[1,5-a]pyrazin-4-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 56948644
N-(2'-aminospiro[2,3-dihydrochromene-4,4'-5,6-dihydro-1,3-thiazine]-6-yl)-5-chloropyridine-2-carboxamide;ethane
CID 143933560
N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide
CID 66861397
N-[3-[(4aR,8aR)-2-amino-4a,5,6,7-tetrahydro-4H-pyrano[3,2-e][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 71060732

Frequently Asked Questions

What is the IUPAC name of N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-8a-yl]phenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-8a-yl]phenyl]-5-chloropyridine-2-carboxamide (CID 66847791) is N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-8a-yl]phenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-8a-yl]phenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-8a-yl]phenyl]-5-chloropyridine-2-carboxamide is NC1=NCC2COCC[C@]2(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)S1.
What is the InChIKey of N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-8a-yl]phenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is VJNLLCMXWMHEPG-GAGCMDECSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c20-14-4-5-16(22-10-14)17(25)24-15-3-1-2-12(8-15)19-6-7-26-11-13(19)9-23-18(21)27-19/h1-5,8,10,13H,6-7,9,11H2,(H2,21,23)(H,24,25)/t13?,19-/m1/s1.
What are the key properties of N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-8a-yl]phenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-8a-yl]phenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 402.91 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-8a-yl]phenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 66847791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).